[gmx-developers] Interactive Molecular Dynamics

[Martin Höfling]

Hey Berk and others...,

2012/2/1 Berk Hess <hess at kth.se>

> Are there really only 4 extra conditionals in do_md?
> I assume those are within ifdef's.
>

Yes, actually now there are five since I added an imd_finalize to close the
force output file ;-). They are all in ifdefs just as the imd.h. I also
encapsulated the 2 headers and 2 .c files into ifdefs so that they appear
to be empty for the compiler when IMD is de-activated during compile time.
Maybe one can solve this nicer by changing the CMakeLists.txt .


> If that's the case we can put it in 4.6.
> The only question is then how this is configured in cmake and if should be
> on by default.


I'll upload a patch to gerrit the next days, the cmake changes should be in
there as well.


> -IMD logfile, similar to pullf.xvg
>
implemented

> -Wallcycle counters
>>
> imlemented

> -Section for the Gromacs Manual
>>
> has to be written

Best wishes

Martin
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